Geometry & MOs

Info

ID:	192926
PubChem CID:	78325653
Reduced:	SN5O5C24H30 (1)
Stoich.:	AB5C5D24E30 (1)
Weight, g/mol:	337.146013
ΔH_f, kcal/mol:	-174.15
Dipole, Da:	3.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755508
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-butan-2-ylidene-1H-pyrimidine-4,6-dione

Drug info:

PubChemData

Smile

CC(C)C[N+]1=C(C(C(=O)N(C1=O)C)C(=O)CSC2=NC3=CC=CC=C3C(=O)N2CC4CCCO4)N

DOS

IR

Vibrations